Workhorse semilocal density functional for condensed matter physics and quantum chemistry

John P. Perdew, Adrienn Ruzsinszky, G. Csonka, Lucian A. Constantin, Jianwei Sun

Research output: Contribution to journalArticle

328 Citations (Scopus)

Abstract

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.

Original languageEnglish
Article number026403
JournalPhysical Review Letters
Volume103
Issue number2
DOIs
Publication statusPublished - Aug 6 2009

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condensed matter physics
quantum chemistry
atomizing
chemistry
gradients
approximation
functionals
surface energy
energy
expansion
electronics
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Workhorse semilocal density functional for condensed matter physics and quantum chemistry. / Perdew, John P.; Ruzsinszky, Adrienn; Csonka, G.; Constantin, Lucian A.; Sun, Jianwei.

In: Physical Review Letters, Vol. 103, No. 2, 026403, 06.08.2009.

Research output: Contribution to journalArticle

Perdew, John P. ; Ruzsinszky, Adrienn ; Csonka, G. ; Constantin, Lucian A. ; Sun, Jianwei. / Workhorse semilocal density functional for condensed matter physics and quantum chemistry. In: Physical Review Letters. 2009 ; Vol. 103, No. 2.
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